InChI=1/C3H5Br2Cl/c4-1-3(5)2-6/h3H,1-2H2

Advertisements

1 hit(s) found in 0.06 seconds
Search term: WBEJYOJJBDISQU-UHFFFAOYAN
Found by InChIKey (full match)

Please login to be able to add spectra, identifiers, links and publications.

Comments
Image
Spectrum
CIF
Identifier
Description
Format: Insert the DOI number only, not the DOI prefix.
Enter 10.1021/ol702040y not DOI: 10.1021/ol702040y
Use lookup button to fetch DOI record.

Click OK to accept, Cancel to reject fetch result.

OK Cancel
Enter PubMed Id in the text box below. Use lookup button to fetch PubMed record. Click OK to accept, Cancel to reject fetch result.

Click OK to accept, Cancel to reject fetch result.

OK Cancel
Add:

Inherent Properties, Identifiers and References

ChemSpider ID:	7008
Empirical Formula:	C₃H₅Br₂Cl
Molecular Weight:	236.3328
Nominal Mass:	234 Da
Average Mass:	236.3328 Da
Monoisotopic Mass:	233.844638 Da

Systematic Name:

1,2-dibromo-3-chloropropane

SMILES:

BrC(CBr)CCl Copy

InChI:

InChI=1/C3H5Br2Cl/c4-1-3(5)2-6/h3H,1-2H2 Copy

InChIKey:

WBEJYOJJBDISQU-UHFFFAOYAN

Std. InChI:

InChI=1S/C3H5Br2Cl/c4-1-3(5)2-6/h3H,1-2H2 Copy

Std. InChIKey:

WBEJYOJJBDISQU-UHFFFAOYSA-N

Patents

Articles

Identifiers

Names and Synonyms
Database ID(s)

Edit

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

1,2-Dibrom-3-chlorpropan

1,2-Dibrom-3-chlor-propan [German]

1,2-Dibromo-3-Chloropropane

1,2-Dibromo-3-chloropropane (DBCP)

DBCP

propane, 1,2-dibromo-3-chloro-

1, 2-Dibrom-3-chlor-propan

1, 2-Dibromo-3-cloro-propano

1,2-Dibromo-3-cloro-propano [Italian]

1,2-Dibroom-3-chloorpropaan

More...

Edit

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

36782_RIEDEL

676713_ALDRICH

AI3-18445

BBC 12

BRN 1732077

C14336

Caswell No. 287

CCRIS 215

EPA Pesticide Chemical Code 011301

HSDB 1629

More...

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB
Exptl. Prop.

ACD/LogP:	2.65	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.65	ACD/LogD (pH 7.4):	2.65
ACD/BCF (pH 5.5):	60.34	ACD/BCF (pH 7.4):	60.34
ACD/KOC (pH 5.5):	654.87	ACD/KOC (pH 7.4):	654.87
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	0 Å²
Index of Refraction:	1.535	Molar Refractivity:	36.21 cm³
Molar Volume:	116.1 cm³	Polarizability:	14.35 10^-24cm³
Surface Tension:	39.6 dyne/cm	Density:	2.034 g/cm³
Flash Point:	80.5 °C	Enthalpy of Vaporization:	41.7 kJ/mol
Boiling Point:	198.6 °C at 760 mmHg	Vapour Pressure:	0.503 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.68
    Log Kow (Exper. database match) =  2.96
       Exper. Ref:  Chem Inspect Test Inst (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  196.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.44  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  6 deg C
    BP  (exp database):  196 deg C
    VP  (exp database):  5.80E-01 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  83.4
       log Kow used: 2.96 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1230 mg/L (20 deg C)
        Exper. Ref:  MUNNECKE,DE & VANGUNDY,SD (1979)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  393.85 mg/L
    Wat Sol (Exper. database match) =  1230.00
       Exper. Ref:  MUNNECKE,DE & VANGUNDY,SD (1979)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-004  atm-m3/mole
   Group Method:   4.55E-006  atm-m3/mole
   Exper Database: 1.47E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.641E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (exp database)
  Log Kaw used:  -2.221  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4313
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5616  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4769  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2518
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4257
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  77.3 Pa (0.58 mm Hg)
  Log Koa (Koawin est  ): 5.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.88E-008 
       Octanol/air (Koa) model:  3.72E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.4E-006 
       Mackay model           :  3.1E-006 
       Octanol/air (Koa) model:  2.98E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3735 E-12 cm3/molecule-sec
      Half-Life =    28.636 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.25E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  130.8
      Log Koc:  2.117 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.080E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.612  years  
  Kb Half-Life at pH 7:      36.124  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.579 (BCF = 37.95)
       log Kow used: 2.96 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000147 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      7.692  hours
    Half-Life from Model Lake :      212.8  hours   (8.867 days)

 Removal In Wastewater Treatment:
    Total removal:              11.71  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     5.04  percent
    Total to Air:                6.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.04            590          1000       
   Water     15.4            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  0.321           8.1e+003     0          
     Persistence Time: 877 hr

User Data

experimental physchem properties

Boiling Point: 384F

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Freezing Point: 43F

No description available

Specific Gravity: 2.05

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Solubility: 0.1%

No description available

Ionization Potential: ?

No description available

Vapor Pressure: 0.8 mmHg

No description available

miscellaneous

Appearance: Dense yellow or amber liquid with a pungent odor at high concentrations. [pesticide] [Note: A solid below 43F.]

Visual appearance of the given substance.

First Aid: Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately

No description available

Exposure Routes: inhalation, skin absorption, ingestion, skin and/or eye contact

No description available

Symptoms: Irritation eyes, skin, nose, throat; drowsiness; nausea, vomiting; pulmonary edema; liver, kidney injury; sterility; [potential occupational carcinogen]

No description available

Target Organs: Eyes, skin, respiratory system, central nervous system, liver, kidneys, spleen, reproductive system, digestive system Cancer Site [in animals: cancer of the nasal cavity, tongue, pharynx, lungs, stoma ch, adrenal & mammary glands]

No description available

Incompatibilities and Reactivities: Chemically-active metals such as aluminum, magnesium & tin alloys [Note: Corrosive to metals.]

No description available

Personal protection and Sanitation: Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated/Daily Remove: When wet or contaminated Change: Daily Provide: Eyewash, Quick drench

No description available

Exposure Limits: NIOSH REL : Ca See Appendix A OSHA PEL : [1910.1044] TWA 0.001 ppm

No description available

Medical Subject Headings Classification

SimBioSys LASSO

RSC Databases